Bridged structures in multiply bonded silicon compounds: Disilyne, protonated disilyne and disilene

Abstract

Ab initio SCF and electron correlation calculations are reported for the singlet ground state of the title compounds. These calculations confirm earlier findings that non-planar bridged Si 2H 2 is the most stable structure. For protonated disilyne (Si 2H 3 +) a bridged D 3h structure is the global mimimum. Two bridged structures of C 2v and C 2h symmetry are found in the case of disilene (Si 2H 4) which are only 14–17 kcal/mol above the D 2h structure.